============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 10 0.840 1.613 8.775 -6.009 -99.200 -91.000 TRP 13 1.040 7.093 8.815 -1.522 -99.200 -91.000 TRP6 13 1.020 5.732 7.291 -2.761 -99.200 -91.000 TRP 18 1.040 16.087 9.732 8.039 -99.200 -91.000 TRP6 18 1.020 15.607 11.102 9.942 -99.200 -91.000 HIS 25 0.900 12.637 5.189 0.174 -99.200 -91.000 TYR 34 0.840 -2.826 6.020 -7.311 -99.200 -91.000 TYR 39 0.840 -3.100 0.229 -3.658 -99.200 -91.000 TRP 43 1.040 10.477 -4.933 -2.813 -99.200 -91.000 TRP6 43 1.020 9.033 -6.785 -3.251 -99.200 -91.000 TYR 44 0.840 14.343 1.709 -0.430 -99.200 -91.000 TRP 55 1.040 3.466 0.464 -4.388 -99.200 -91.000 TRP6 55 1.020 3.522 1.577 -2.270 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aiwA16 MET 1 HA -0.06 -0.00 0.20 -0.75 4.52 3.91 1aiwA16 MET 1 HB2 -0.11 -0.04 0.10 -0.04 2.15 2.07 1aiwA16 MET 1 HB3 -0.06 0.05 0.03 -0.04 2.03 2.01 1aiwA16 MET 1 HG2 -0.05 0.01 0.04 -0.04 2.63 2.59 1aiwA16 MET 1 HG3 -0.08 -0.00 0.05 -0.04 2.56 2.49 1aiwA16 MET 1 HE3 -0.04 0.01 0.01 -0.04 2.10 2.04 1aiwA16 GLY 2 H -0.05 0.18 0.08 -0.55 8.43 8.09 1aiwA16 GLY 2 HA2 -0.04 0.03 0.27 -0.51 4.01 3.76 1aiwA16 GLY 2 HA3 -0.04 0.10 0.42 -0.51 4.01 3.98 1aiwA16 ASP 3 H -0.06 0.23 -0.29 -0.55 8.40 7.73 1aiwA16 ASP 3 HA -0.05 0.07 0.34 -0.75 4.63 4.22 1aiwA16 ASP 3 HB2 -0.04 0.07 -0.17 -0.04 2.71 2.54 1aiwA16 ASP 3 HB3 -0.11 -0.18 -0.04 -0.04 2.70 2.33 1aiwA16 CYS 4 H -0.04 0.55 -0.02 -0.55 8.50 8.44 1aiwA16 CYS 4 HA -0.03 -0.08 0.19 -0.75 4.58 3.91 1aiwA16 CYS 4 HB2 -0.02 -0.06 0.03 -0.04 2.97 2.88 1aiwA16 CYS 4 HB3 -0.03 0.08 0.08 -0.04 2.97 3.07 1aiwA16 ALA 5 H -0.03 0.03 -0.04 -0.55 8.40 7.82 1aiwA16 ALA 5 HA -0.03 0.18 0.29 -0.75 4.34 4.03 1aiwA16 ALA 5 HB3 -0.03 -0.02 0.03 -0.04 1.41 1.36 1aiwA16 ASN 6 H -0.02 -0.07 -0.45 -0.55 8.53 7.45 1aiwA16 ASN 6 HA -0.01 0.02 0.42 -0.75 4.76 4.43 1aiwA16 ASN 6 HB2 -0.01 -0.01 -0.05 -0.04 2.88 2.77 1aiwA16 ASN 6 HB3 -0.01 0.01 -0.01 -0.04 2.79 2.74 1aiwA16 ASN 6 HD21 -0.02 0.00 -0.03 -0.04 7.03 6.94 1aiwA16 ASN 6 HD22 -0.02 -0.00 -0.06 -0.04 7.74 7.62 1aiwA16 ALA 7 H -0.01 0.47 -0.10 -0.55 8.40 8.20 1aiwA16 ALA 7 HA 0.00 0.05 0.65 -0.75 4.34 4.29 1aiwA16 ALA 7 HB3 0.00 -0.00 -0.03 -0.04 1.41 1.34 1aiwA16 ASN 8 H 0.02 0.06 0.04 -0.55 8.53 8.11 1aiwA16 ASN 8 HA -0.01 0.06 0.37 -0.75 4.76 4.42 1aiwA16 ASN 8 HB2 0.06 -0.06 0.11 -0.04 2.88 2.95 1aiwA16 ASN 8 HB3 0.04 0.20 -0.02 -0.04 2.79 2.97 1aiwA16 ASN 8 HD21 0.00 -0.04 -0.06 -0.04 7.03 6.89 1aiwA16 ASN 8 HD22 0.00 0.61 -0.04 -0.04 7.74 8.27 1aiwA16 VAL 9 H -0.05 0.17 0.22 -0.55 8.24 8.02 1aiwA16 VAL 9 HA 0.01 0.03 0.88 -0.75 4.13 4.29 1aiwA16 VAL 9 HB -0.02 0.15 -0.05 -0.04 2.12 2.15 1aiwA16 VAL 9 HG13 -0.06 -0.02 0.07 -0.04 0.97 0.92 1aiwA16 VAL 9 HG23 -0.01 -0.02 -0.04 -0.04 0.95 0.85 1aiwA16 TYR 10 H 0.10 0.67 0.24 -0.55 8.29 8.75 1aiwA16 TYR 10 HA -0.51 -0.06 0.31 -0.75 4.56 3.54 1aiwA16 TYR 10 HB2 -0.20 0.02 0.07 -0.04 3.06 2.91 1aiwA16 TYR 10 HB3 0.03 0.00 0.22 -0.04 2.98 3.20 1aiwA16 TYR 10 HD2 -0.21 -0.02 -0.10 -0.04 7.15 6.79 1aiwA16 TYR 10 HE2 0.11 0.04 -0.09 -0.04 6.85 6.86 1aiwA16 PRO 11 HA -1.66 0.01 0.25 -0.51 4.44 2.54 1aiwA16 PRO 11 HB2 -0.75 0.04 0.12 -0.04 2.28 1.65 1aiwA16 PRO 11 HB3 -1.13 0.03 0.10 -0.04 2.02 0.98 1aiwA16 PRO 11 HG2 -0.46 0.03 0.06 -0.04 2.03 1.61 1aiwA16 PRO 11 HG3 -1.07 0.01 -0.01 -0.04 2.03 0.92 1aiwA16 PRO 11 HD2 -0.43 0.07 0.21 -0.04 3.68 3.49 1aiwA16 PRO 11 HD3 -0.46 0.18 0.45 -0.04 3.65 3.77 1aiwA16 ASN 12 H -0.41 0.73 0.12 -0.55 8.53 8.43 1aiwA16 ASN 12 HA -0.28 0.06 0.45 -0.75 4.76 4.23 1aiwA16 ASN 12 HB2 -0.13 -0.11 0.21 -0.04 2.88 2.81 1aiwA16 ASN 12 HB3 -0.11 0.01 0.13 -0.04 2.79 2.78 1aiwA16 ASN 12 HD21 -0.10 -0.05 0.03 -0.04 7.03 6.87 1aiwA16 ASN 12 HD22 -0.09 -0.14 0.13 -0.04 7.74 7.60 1aiwA16 TRP 13 H -0.59 0.51 0.04 -0.55 7.97 7.39 1aiwA16 TRP 13 HA 0.06 -0.01 0.20 -0.75 4.62 4.11 1aiwA16 TRP 13 HB2 -0.08 -0.00 -0.00 -0.04 3.23 3.10 1aiwA16 TRP 13 HB3 -0.03 -0.06 -0.21 -0.04 3.23 2.89 1aiwA16 TRP 13 HD1 -0.04 -0.03 -0.33 -0.04 7.22 6.78 1aiwA16 TRP 13 HE1 0.01 0.03 -0.07 -0.04 10.20 10.13 1aiwA16 TRP 13 HE3 0.29 -0.02 -0.14 -0.04 7.59 7.67 1aiwA16 TRP 13 HZ2 0.17 0.08 0.05 -0.04 7.44 7.70 1aiwA16 TRP 13 HZ3 0.53 -0.01 -0.14 -0.04 7.13 7.48 1aiwA16 TRP 13 HH2 0.46 0.16 -0.29 -0.04 7.19 7.48 1aiwA16 VAL 14 H 0.26 0.05 0.12 -0.55 8.24 8.11 1aiwA16 VAL 14 HA 0.04 0.17 0.57 -0.75 4.13 4.15 1aiwA16 VAL 14 HB 0.07 -0.10 0.10 -0.04 2.12 2.15 1aiwA16 VAL 14 HG13 0.02 -0.01 0.09 -0.04 0.97 1.03 1aiwA16 VAL 14 HG23 0.13 -0.04 0.11 -0.04 0.95 1.11 1aiwA16 SER 15 H -0.00 0.18 0.00 -0.55 8.46 8.09 1aiwA16 SER 15 HA -0.19 0.38 0.76 -0.75 4.49 4.69 1aiwA16 SER 15 HB2 -0.23 0.02 -0.11 -0.04 3.95 3.59 1aiwA16 SER 15 HB3 -0.17 -0.11 -0.25 -0.04 3.93 3.36 1aiwA16 LYS 16 H -0.33 0.52 0.20 -0.55 8.42 8.26 1aiwA16 LYS 16 HA -0.23 0.07 0.65 -0.75 4.32 4.05 1aiwA16 LYS 16 HB2 -0.37 0.14 -0.48 -0.04 1.87 1.12 1aiwA16 LYS 16 HB3 -0.35 -0.26 0.04 -0.04 1.79 1.19 1aiwA16 LYS 16 HG2 0.08 -0.08 -0.30 -0.04 1.46 1.12 1aiwA16 LYS 16 HG3 -0.04 0.20 -0.04 -0.04 1.46 1.54 1aiwA16 LYS 16 HD2 -0.06 -0.08 -0.03 -0.04 1.69 1.48 1aiwA16 LYS 16 HD3 0.30 -0.11 -0.06 -0.04 1.68 1.77 1aiwA16 LYS 16 HE2 0.15 -0.06 0.00 -0.04 2.99 3.03 1aiwA16 LYS 16 HE3 0.15 -0.05 -0.04 -0.04 2.99 3.01 1aiwA16 ASP 17 H -0.14 0.12 0.11 -0.55 8.40 7.93 1aiwA16 ASP 17 HA 0.16 0.06 0.26 -0.75 4.63 4.36 1aiwA16 ASP 17 HB2 0.24 0.21 0.01 -0.04 2.71 3.14 1aiwA16 ASP 17 HB3 0.33 -0.06 -0.06 -0.04 2.70 2.87 1aiwA16 TRP 18 H 0.28 0.16 0.15 -0.55 7.97 8.02 1aiwA16 TRP 18 HA 0.00 0.23 0.76 -0.75 4.62 4.86 1aiwA16 TRP 18 HB2 0.01 -0.02 0.11 -0.04 3.23 3.28 1aiwA16 TRP 18 HB3 0.02 0.09 -0.01 -0.04 3.23 3.28 1aiwA16 TRP 18 HD1 0.01 -0.02 -0.04 -0.04 7.22 7.13 1aiwA16 TRP 18 HE1 0.01 0.06 -0.06 -0.04 10.20 10.18 1aiwA16 TRP 18 HE3 0.00 -0.08 -0.04 -0.04 7.59 7.43 1aiwA16 TRP 18 HZ2 0.01 0.03 -0.10 -0.04 7.44 7.33 1aiwA16 TRP 18 HZ3 0.01 0.03 -0.04 -0.04 7.13 7.08 1aiwA16 TRP 18 HH2 0.01 0.07 -0.12 -0.04 7.19 7.10 1aiwA16 ALA 19 H 0.25 0.15 0.15 -0.55 8.40 8.40 1aiwA16 ALA 19 HA -0.10 0.21 0.51 -0.75 4.34 4.21 1aiwA16 ALA 19 HB3 0.05 0.01 0.16 -0.04 1.41 1.60 1aiwA16 GLY 20 H -0.01 0.04 0.05 -0.55 8.43 7.96 1aiwA16 GLY 20 HA2 -0.34 0.14 0.26 -0.51 4.01 3.57 1aiwA16 GLY 20 HA3 -0.30 -0.03 0.32 -0.51 4.01 3.49 1aiwA16 GLY 21 H -1.66 0.10 -0.89 -0.55 8.43 5.43 1aiwA16 GLY 21 HA2 -0.85 0.08 0.60 -0.51 4.01 3.32 1aiwA16 GLY 21 HA3 -1.35 -0.08 0.16 -0.51 4.01 2.23 1aiwA16 GLN 22 H -0.14 0.04 0.09 -0.55 8.47 7.92 1aiwA16 GLN 22 HA -0.12 0.09 0.43 -0.75 4.36 4.01 1aiwA16 GLN 22 HB2 -0.02 -0.07 0.15 -0.04 2.15 2.17 1aiwA16 GLN 22 HB3 -0.02 0.09 0.03 -0.04 2.02 2.07 1aiwA16 GLN 22 HG2 -0.04 0.04 0.05 -0.04 2.40 2.41 1aiwA16 GLN 22 HG3 -0.03 -0.05 0.08 -0.04 2.39 2.35 1aiwA16 GLN 22 HE21 0.01 -0.03 0.01 -0.04 6.97 6.92 1aiwA16 GLN 22 HE22 -0.01 0.05 0.02 -0.04 7.69 7.71 1aiwA16 PRO 23 HA -0.09 -0.01 -0.27 -0.51 4.44 3.55 1aiwA16 PRO 23 HB2 0.13 -0.05 -0.05 -0.04 2.28 2.27 1aiwA16 PRO 23 HB3 0.12 0.03 -0.14 -0.04 2.02 1.98 1aiwA16 PRO 23 HG2 -0.04 -0.05 0.02 -0.04 2.03 1.92 1aiwA16 PRO 23 HG3 -0.05 0.16 -0.02 -0.04 2.03 2.08 1aiwA16 PRO 23 HD2 -0.06 -0.00 0.16 -0.04 3.68 3.74 1aiwA16 PRO 23 HD3 -0.12 0.23 0.22 -0.04 3.65 3.93 1aiwA16 THR 24 H -0.07 0.43 0.50 -0.55 8.28 8.59 1aiwA16 THR 24 HA 0.21 0.08 0.65 -0.75 4.39 4.58 1aiwA16 THR 24 HB -0.08 0.15 0.15 -0.04 4.32 4.51 1aiwA16 THR 24 HG23 0.11 -0.04 0.10 -0.04 1.22 1.34 1aiwA16 HIS 25 H -0.44 0.50 0.37 -0.55 8.41 8.30 1aiwA16 HIS 25 HA -2.09 0.06 0.56 -0.75 4.63 2.40 1aiwA16 HIS 25 HB2 -0.72 -0.00 -0.19 -0.04 3.26 2.31 1aiwA16 HIS 25 HB3 -0.57 0.19 -0.20 -0.04 3.20 2.58 1aiwA16 HIS 25 HD2 -0.79 0.02 -0.75 -0.04 6.97 5.40 1aiwA16 HIS 25 HE1 -0.09 0.06 -0.05 -0.04 7.75 7.63 1aiwA16 ASN 26 H -0.56 0.66 0.36 -0.55 8.53 8.44 1aiwA16 ASN 26 HA -0.03 0.02 0.84 -0.75 4.76 4.84 1aiwA16 ASN 26 HB2 0.12 0.05 0.10 -0.04 2.88 3.11 1aiwA16 ASN 26 HB3 -0.09 0.04 -0.07 -0.04 2.79 2.64 1aiwA16 ASN 26 HD21 0.34 0.51 -0.43 -0.04 7.03 7.41 1aiwA16 ASN 26 HD22 0.42 0.24 -0.43 -0.04 7.74 7.93 1aiwA16 GLU 27 H -0.06 0.15 0.11 -0.55 8.60 8.25 1aiwA16 GLU 27 HA -0.11 0.14 0.75 -0.75 4.29 4.32 1aiwA16 GLU 27 HB2 -0.04 -0.05 -0.01 -0.04 2.09 1.95 1aiwA16 GLU 27 HB3 0.03 0.11 0.01 -0.04 1.99 2.10 1aiwA16 GLU 27 HG2 0.16 0.11 0.15 -0.04 2.34 2.71 1aiwA16 GLU 27 HG3 -0.24 -0.06 -0.13 -0.04 2.34 1.87 1aiwA16 ALA 28 H 0.05 0.55 0.06 -0.55 8.40 8.51 1aiwA16 ALA 28 HA -0.03 -0.01 -0.24 -0.75 4.34 3.31 1aiwA16 ALA 28 HB3 0.09 0.01 0.04 -0.04 1.41 1.50 1aiwA16 GLY 29 H 0.01 0.67 0.23 -0.55 8.43 8.79 1aiwA16 GLY 29 HA2 0.04 -0.01 0.34 -0.51 4.01 3.86 1aiwA16 GLY 29 HA3 0.04 0.08 0.55 -0.51 4.01 4.16 1aiwA16 GLN 30 H 0.02 0.64 -0.27 -0.55 8.47 8.32 1aiwA16 GLN 30 HA 0.07 0.05 0.57 -0.75 4.36 4.30 1aiwA16 GLN 30 HB2 0.05 -0.10 0.16 -0.04 2.15 2.23 1aiwA16 GLN 30 HB3 0.10 0.03 0.07 -0.04 2.02 2.18 1aiwA16 GLN 30 HG2 0.02 0.17 -0.12 -0.04 2.40 2.42 1aiwA16 GLN 30 HG3 0.00 -0.18 0.03 -0.04 2.39 2.20 1aiwA16 GLN 30 HE21 0.02 0.02 -0.05 -0.04 6.97 6.91 1aiwA16 GLN 30 HE22 -0.00 -0.06 -0.15 -0.04 7.69 7.43 1aiwA16 SER 31 H 0.11 0.11 0.26 -0.55 8.46 8.39 1aiwA16 SER 31 HA 0.23 0.20 0.81 -0.75 4.49 4.97 1aiwA16 SER 31 HB2 0.09 -0.01 0.04 -0.04 3.95 4.03 1aiwA16 SER 31 HB3 0.09 0.02 0.06 -0.04 3.93 4.06 1aiwA16 ILE 32 H 0.16 0.64 0.32 -0.55 8.25 8.82 1aiwA16 ILE 32 HA 0.10 0.26 0.38 -0.75 4.18 4.17 1aiwA16 ILE 32 HB 0.36 0.04 -0.34 -0.04 1.89 1.91 1aiwA16 ILE 32 HG12 0.06 0.03 -0.14 -0.04 1.49 1.40 1aiwA16 ILE 32 HG13 0.08 0.12 -0.36 -0.04 1.21 1.01 1aiwA16 ILE 32 HG23 -0.04 -0.02 -0.30 -0.04 0.93 0.52 1aiwA16 ILE 32 HD13 0.15 -0.06 -0.41 -0.04 0.88 0.52 1aiwA16 VAL 33 H 0.04 0.73 0.31 -0.55 8.24 8.78 1aiwA16 VAL 33 HA 0.04 0.18 0.95 -0.75 4.13 4.55 1aiwA16 VAL 33 HB 0.01 0.02 -0.21 -0.04 2.12 1.89 1aiwA16 VAL 33 HG13 -0.03 -0.10 -0.42 -0.04 0.97 0.39 1aiwA16 VAL 33 HG23 -0.01 0.04 -0.38 -0.04 0.95 0.56 1aiwA16 TYR 34 H 0.10 0.78 0.04 -0.55 8.29 8.66 1aiwA16 TYR 34 HA -0.03 0.01 0.54 -0.75 4.56 4.32 1aiwA16 TYR 34 HB2 -0.23 0.02 -0.11 -0.04 3.06 2.70 1aiwA16 TYR 34 HB3 -0.06 0.04 -0.02 -0.04 2.98 2.90 1aiwA16 TYR 34 HD2 -0.20 0.04 -0.00 -0.04 7.15 6.94 1aiwA16 TYR 34 HE2 -0.18 -0.01 -0.04 -0.04 6.85 6.58 1aiwA16 LYS 35 H -0.38 0.16 0.06 -0.55 8.42 7.70 1aiwA16 LYS 35 HA -0.23 0.11 0.34 -0.75 4.32 3.78 1aiwA16 LYS 35 HB2 -0.38 0.07 0.06 -0.04 1.87 1.57 1aiwA16 LYS 35 HB3 -0.23 0.03 0.13 -0.04 1.79 1.68 1aiwA16 LYS 35 HG2 -0.40 0.08 0.07 -0.04 1.46 1.17 1aiwA16 LYS 35 HG3 -1.34 -0.07 -0.03 -0.04 1.46 -0.02 1aiwA16 LYS 35 HD2 -0.32 -0.00 -0.00 -0.04 1.69 1.33 1aiwA16 LYS 35 HD3 -0.40 0.01 -0.03 -0.04 1.68 1.22 1aiwA16 LYS 35 HE2 -0.09 -0.01 0.01 -0.04 2.99 2.85 1aiwA16 LYS 35 HE3 -0.15 0.00 0.02 -0.04 2.99 2.83 1aiwA16 GLY 36 H -0.10 0.02 -0.30 -0.55 8.43 7.51 1aiwA16 GLY 36 HA2 -0.07 0.08 0.22 -0.51 4.01 3.73 1aiwA16 GLY 36 HA3 -0.07 0.08 0.36 -0.51 4.01 3.87 1aiwA16 ASN 37 H -0.06 0.75 -0.24 -0.55 8.53 8.43 1aiwA16 ASN 37 HA -0.18 -0.00 0.77 -0.75 4.76 4.59 1aiwA16 ASN 37 HB2 -0.14 0.14 0.10 -0.04 2.88 2.94 1aiwA16 ASN 37 HB3 -0.71 0.03 0.04 -0.04 2.79 2.11 1aiwA16 ASN 37 HD21 0.01 -0.04 0.04 -0.04 7.03 7.00 1aiwA16 ASN 37 HD22 0.15 0.01 0.03 -0.04 7.74 7.90 1aiwA16 LEU 38 H -0.28 0.68 0.30 -0.55 8.37 8.52 1aiwA16 LEU 38 HA -0.09 0.17 0.67 -0.75 4.35 4.34 1aiwA16 LEU 38 HB2 -0.08 -0.03 -0.10 -0.04 1.64 1.38 1aiwA16 LEU 38 HB3 -0.13 -0.12 0.05 -0.04 1.64 1.41 1aiwA16 LEU 38 HG -0.01 0.13 -0.19 -0.04 1.64 1.53 1aiwA16 LEU 38 HD13 -0.01 0.00 -0.15 -0.04 0.93 0.74 1aiwA16 LEU 38 HD23 -0.03 -0.04 -0.26 -0.04 0.89 0.52 1aiwA16 TYR 39 H 0.05 0.83 0.39 -0.55 8.29 9.01 1aiwA16 TYR 39 HA 0.04 0.12 0.92 -0.75 4.56 4.88 1aiwA16 TYR 39 HB2 -0.39 0.04 -0.09 -0.04 3.06 2.58 1aiwA16 TYR 39 HB3 -0.01 -0.07 -0.10 -0.04 2.98 2.76 1aiwA16 TYR 39 HD2 -0.09 0.02 -0.32 -0.04 7.15 6.72 1aiwA16 TYR 39 HE2 -0.00 0.13 -0.09 -0.04 6.85 6.84 1aiwA16 THR 40 H 0.41 0.60 0.25 -0.55 8.28 8.98 1aiwA16 THR 40 HA 0.39 0.22 0.61 -0.75 4.39 4.86 1aiwA16 THR 40 HB 0.14 0.02 -0.10 -0.04 4.32 4.34 1aiwA16 THR 40 HG23 0.09 0.04 -0.41 -0.04 1.22 0.89 1aiwA16 ALA 41 H 0.12 0.71 0.09 -0.55 8.40 8.77 1aiwA16 ALA 41 HA -0.52 -0.05 0.50 -0.75 4.34 3.52 1aiwA16 ALA 41 HB3 -0.63 0.04 -0.31 -0.04 1.41 0.47 1aiwA16 ASN 42 H -0.64 0.00 -0.00 -0.55 8.53 7.35 1aiwA16 ASN 42 HA -0.05 0.18 0.61 -0.75 4.76 4.74 1aiwA16 ASN 42 HB2 -0.95 -0.08 0.01 -0.04 2.88 1.82 1aiwA16 ASN 42 HB3 0.09 0.05 -0.01 -0.04 2.79 2.88 1aiwA16 ASN 42 HD21 -0.17 0.17 -0.39 -0.04 7.03 6.60 1aiwA16 ASN 42 HD22 -0.58 -0.36 -0.37 -0.04 7.74 6.39 1aiwA16 TRP 43 H -0.55 -0.10 -0.06 -0.55 7.97 6.71 1aiwA16 TRP 43 HA -0.02 0.22 0.84 -0.75 4.62 4.91 1aiwA16 TRP 43 HB2 -0.04 0.06 0.06 -0.04 3.23 3.27 1aiwA16 TRP 43 HB3 -0.04 0.11 -0.01 -0.04 3.23 3.24 1aiwA16 TRP 43 HD1 -0.09 0.13 0.15 -0.04 7.22 7.38 1aiwA16 TRP 43 HE1 -0.10 0.02 0.05 -0.04 10.20 10.13 1aiwA16 TRP 43 HE3 -0.04 0.06 -0.21 -0.04 7.59 7.37 1aiwA16 TRP 43 HZ2 -0.05 0.02 -0.12 -0.04 7.44 7.25 1aiwA16 TRP 43 HZ3 -0.02 0.05 -0.03 -0.04 7.13 7.09 1aiwA16 TRP 43 HH2 -0.02 0.09 -0.01 -0.04 7.19 7.20 1aiwA16 TYR 44 H -0.07 0.21 0.13 -0.55 8.29 8.00 1aiwA16 TYR 44 HA -0.17 0.23 0.73 -0.75 4.56 4.59 1aiwA16 TYR 44 HB2 0.04 0.01 -0.34 -0.04 3.06 2.73 1aiwA16 TYR 44 HB3 0.02 -0.02 0.06 -0.04 2.98 3.00 1aiwA16 TYR 44 HD2 -0.19 -0.01 -0.12 -0.04 7.15 6.79 1aiwA16 TYR 44 HE2 -0.26 0.01 -0.06 -0.04 6.85 6.50 1aiwA16 THR 45 H -0.46 0.86 0.31 -0.55 8.28 8.45 1aiwA16 THR 45 HA -0.24 0.08 0.45 -0.75 4.39 3.93 1aiwA16 THR 45 HB -0.59 0.13 0.18 -0.04 4.32 3.99 1aiwA16 THR 45 HG23 -1.68 -0.04 -0.14 -0.04 1.22 -0.67 1aiwA16 ALA 46 H -0.20 0.12 0.18 -0.55 8.40 7.95 1aiwA16 ALA 46 HA -1.28 0.12 0.72 -0.75 4.34 3.14 1aiwA16 ALA 46 HB3 -0.28 0.04 0.15 -0.04 1.41 1.28 1aiwA16 SER 47 H 0.07 -0.11 0.07 -0.55 8.46 7.94 1aiwA16 SER 47 HA 0.19 0.11 0.51 -0.75 4.49 4.55 1aiwA16 SER 47 HB2 0.36 0.03 -0.16 -0.04 3.95 4.14 1aiwA16 SER 47 HB3 0.13 0.11 0.06 -0.04 3.93 4.19 1aiwA16 VAL 48 H 0.02 0.09 0.09 -0.55 8.24 7.89 1aiwA16 VAL 48 HA -0.63 0.12 0.34 -0.75 4.13 3.20 1aiwA16 VAL 48 HB -0.31 -0.05 0.12 -0.04 2.12 1.84 1aiwA16 VAL 48 HG13 -1.16 0.03 -0.11 -0.04 0.97 -0.32 1aiwA16 VAL 48 HG23 -0.18 0.00 0.05 -0.04 0.95 0.78 1aiwA16 PRO 49 HA -2.78 -0.05 0.25 -0.51 4.44 1.34 1aiwA16 PRO 49 HB2 -0.76 0.04 -0.09 -0.04 2.28 1.42 1aiwA16 PRO 49 HB3 -1.37 -0.01 -0.14 -0.04 2.02 0.46 1aiwA16 PRO 49 HG2 -0.40 0.05 -0.12 -0.04 2.03 1.52 1aiwA16 PRO 49 HG3 -1.09 0.03 -0.10 -0.04 2.03 0.82 1aiwA16 PRO 49 HD2 -1.37 0.05 0.13 -0.04 3.68 2.45 1aiwA16 PRO 49 HD3 -0.28 0.29 0.15 -0.04 3.65 3.76 1aiwA16 GLY 50 H -0.88 0.12 -0.05 -0.55 8.43 7.08 1aiwA16 GLY 50 HA2 -0.45 0.02 0.24 -0.51 4.01 3.32 1aiwA16 GLY 50 HA3 -0.73 0.15 0.57 -0.51 4.01 3.49 1aiwA16 SER 51 H -0.38 0.53 -0.53 -0.55 8.46 7.53 1aiwA16 SER 51 HA -0.07 0.03 0.41 -0.75 4.49 4.11 1aiwA16 SER 51 HB2 -0.12 0.01 0.14 -0.04 3.95 3.94 1aiwA16 SER 51 HB3 -0.06 -0.06 0.07 -0.04 3.93 3.83 1aiwA16 ASP 52 H 0.00 0.49 0.15 -0.55 8.40 8.50 1aiwA16 ASP 52 HA 0.05 0.09 0.26 -0.75 4.63 4.28 1aiwA16 ASP 52 HB2 0.04 0.09 -0.01 -0.04 2.71 2.79 1aiwA16 ASP 52 HB3 0.05 -0.04 0.18 -0.04 2.70 2.85 1aiwA16 SER 53 H 0.06 0.04 0.15 -0.55 8.46 8.17 1aiwA16 SER 53 HA 0.05 0.00 0.31 -0.75 4.49 4.10 1aiwA16 SER 53 HB2 0.07 0.10 -0.11 -0.04 3.95 3.97 1aiwA16 SER 53 HB3 0.07 0.17 -0.02 -0.04 3.93 4.11 1aiwA16 SER 54 H -0.57 0.02 0.14 -0.55 8.46 7.51 1aiwA16 SER 54 HA -1.08 0.15 0.52 -0.75 4.49 3.32 1aiwA16 SER 54 HB2 -3.33 0.02 0.10 -0.04 3.95 0.70 1aiwA16 SER 54 HB3 -1.57 0.07 0.14 -0.04 3.93 2.53 1aiwA16 TRP 55 H -0.67 -0.08 -0.06 -0.55 7.97 6.61 1aiwA16 TRP 55 HA -0.14 0.07 0.27 -0.75 4.62 4.07 1aiwA16 TRP 55 HB2 -0.18 0.28 -0.12 -0.04 3.23 3.17 1aiwA16 TRP 55 HB3 -0.14 -0.04 -0.18 -0.04 3.23 2.82 1aiwA16 TRP 55 HD1 -0.18 0.25 -0.36 -0.04 7.22 6.88 1aiwA16 TRP 55 HE1 -0.09 0.19 -0.45 -0.04 10.20 9.81 1aiwA16 TRP 55 HE3 0.01 0.08 -0.54 -0.04 7.59 7.10 1aiwA16 TRP 55 HZ2 0.18 0.08 -0.22 -0.04 7.44 7.44 1aiwA16 TRP 55 HZ3 0.10 0.09 -0.32 -0.04 7.13 6.96 1aiwA16 TRP 55 HH2 0.34 0.01 -0.19 -0.04 7.19 7.31 1aiwA16 THR 56 H 0.26 0.64 0.24 -0.55 8.28 8.87 1aiwA16 THR 56 HA 0.14 0.09 0.75 -0.75 4.39 4.62 1aiwA16 THR 56 HB 0.08 0.03 0.06 -0.04 4.32 4.44 1aiwA16 THR 56 HG23 0.07 0.01 -0.10 -0.04 1.22 1.15 1aiwA16 GLN 57 H 0.15 0.15 0.17 -0.55 8.47 8.39 1aiwA16 GLN 57 HA -0.03 0.09 0.75 -0.75 4.36 4.41 1aiwA16 GLN 57 HB2 0.12 0.00 0.11 -0.04 2.15 2.34 1aiwA16 GLN 57 HB3 0.01 -0.01 0.10 -0.04 2.02 2.08 1aiwA16 GLN 57 HG2 -0.18 -0.10 0.02 -0.04 2.40 2.10 1aiwA16 GLN 57 HG3 -0.65 0.14 0.14 -0.04 2.39 1.98 1aiwA16 GLN 57 HE21 -0.01 -0.01 0.00 -0.04 6.97 6.91 1aiwA16 GLN 57 HE22 -0.10 0.01 -0.02 -0.04 7.69 7.54 1aiwA16 VAL 58 H -0.13 0.62 0.36 -0.55 8.24 8.55 1aiwA16 VAL 58 HA -0.01 0.15 0.78 -0.75 4.13 4.30 1aiwA16 VAL 58 HB -0.00 -0.03 -0.05 -0.04 2.12 2.00 1aiwA16 VAL 58 HG13 0.04 0.01 -0.17 -0.04 0.97 0.81 1aiwA16 VAL 58 HG23 0.03 -0.01 -0.38 -0.04 0.95 0.54 1aiwA16 GLY 59 H -0.16 0.38 0.34 -0.55 8.43 8.44 1aiwA16 GLY 59 HA2 -0.06 0.09 0.35 -0.51 4.01 3.88 1aiwA16 GLY 59 HA3 -0.06 0.09 0.42 -0.51 4.01 3.94 1aiwA16 SER 60 H -0.06 0.32 0.10 -0.55 8.46 8.27 1aiwA16 SER 60 HA -0.10 0.11 0.80 -0.75 4.49 4.54 1aiwA16 SER 60 HB2 -0.06 0.01 -0.02 -0.04 3.95 3.84 1aiwA16 SER 60 HB3 -0.08 0.05 -0.07 -0.04 3.93 3.80 1aiwA16 CYS 61 H -0.07 0.59 0.25 -0.55 8.50 8.72 1aiwA16 CYS 61 HA -0.04 0.09 0.59 -0.75 4.58 4.47 1aiwA16 CYS 61 HB2 -0.05 0.10 0.23 -0.04 2.97 3.22 1aiwA16 CYS 61 HB3 -0.03 -0.01 0.01 -0.04 2.97 2.89 1aiwA16 ASN 62 H -0.05 0.08 -0.05 -0.55 8.53 7.96 1aiwA16 ASN 62 HA -0.03 0.14 0.36 -0.75 4.76 4.47 1aiwA16 ASN 62 HB2 -0.03 0.04 0.03 -0.04 2.88 2.88 1aiwA16 ASN 62 HB3 -0.04 0.02 -0.16 -0.04 2.79 2.57 1aiwA16 ASN 62 HD21 -0.04 -0.01 -0.09 -0.04 7.03 6.85 1aiwA16 ASN 62 HD22 -0.03 -0.00 0.02 -0.04 7.74 7.68